Detailed information for compound 1388528

Basic information

Technical information
  • TDR Targets ID: 1388528
  • Name: 1-[(2-oxoindol-3-yl)amino]-3-phenylthiourea
  • MW: 296.347 | Formula: C15H12N4OS
  • H donors: 3 H acceptors: 1 LogP: 3.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccccc1)N/N=C/1\C(=O)Nc2c1cccc2
  • InChi: 1S/C15H12N4OS/c20-14-13(11-8-4-5-9-12(11)17-14)18-19-15(21)16-10-6-2-1-3-7-10/h1-9H,(H2,16,19,21)(H,17,18,20)
  • InChiKey: VFNGPRGMGIVBCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(2-oxoindol-3-yl)amino]-3-phenyl-thiourea
  • 1-[(2-oxo-3-indolyl)amino]-3-phenylthiourea
  • 1-[(2-ketoindol-3-yl)amino]-3-phenyl-thiourea
  • 28492-94-6
  • A1089/0051134
  • Indole-2,3-dione, 2,3-dihydro-, 3-(4-phenylthiosemicarbazone)
  • NSC118729
  • ZINC00364438
  • NCIOpen2_003889
  • ZINC00364442
  • NSC73303
  • T0508-8617
  • BAS 00115043

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NADPH oxidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Loa Loa (eye worm) blistered cuticle protein 3 Get druggable targets OG5_127219 All targets in OG5_127219
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127219 All targets in OG5_127219
Onchocerca volvulus Dual oxidase homolog Get druggable targets OG5_127219 All targets in OG5_127219
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0072 0.0183 0.5
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0072 0.0183 0.5
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0072 0.0183 0.5
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0072 0.0183 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0072 0.0183 1
Brugia malayi Blistered cuticle protein 3 0.0088 0.0279 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1708 1 1
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0072 0.0183 1
Chlamydia trachomatis UDP-N-acetylenolpyruvoylglucosamine reductase 0.1162 0.6728 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0088 0.0279 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0072 0.0183 0.5
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.1162 0.6728 1
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0072 0.0183 1
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0072 0.0183 0.5
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0072 0.0183 0.5
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0072 0.0183 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0183 0.6103
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1708 1 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0072 0.0183 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0072 0.0183 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1708 1 1
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0072 0.0183 1
Onchocerca volvulus Dual oxidase homolog 0.0088 0.0279 1
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.1162 0.6728 0.6667

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 25 uM Cytotoxicity against human RD cells ChEMBL. 21356589
IC50 (functional) > 17 um PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))] ChEMBL. No reference
IC50 (functional) > 100 uM Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 hrs by MTT assay ChEMBL. 23602441

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.